4-(cyclohexylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 763543
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(=O)N(CC2CCCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-21-9-7-19(8-10-21)23-20(15-24-25-23)17-26-12-11-22(28)27(14-13-26)16-18-5-3-2-4-6-18/h7-10,15,18H,2-6,11-14,16-17H2,1H3,(H,24,25)
• InChIKey: QBJNVIMRANMICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclohexylmethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.527588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7087241
• LogD (pH = 7.4): 2.4821305
• Log P: 3.3923948
• 摩尔折射率: 115.6911 cm^3
• 极化性: 45.825424 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -2.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5